✦ LIBER ✦
Predicted signs of reduced two-bond spin–spin coupling constants (2hKX–Y) across X—H—Y hydrogen bonds
✍ Scribed by Janet E. Del Bene; José Elguero
- Publisher
- John Wiley and Sons
- Year
- 2004
- Tongue
- English
- Weight
- 94 KB
- Volume
- 42
- Category
- Article
- ISSN
- 0749-1581
- DOI
- 10.1002/mrc.1386
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✦ Synopsis
Abstract
The reduced two‐bond Fermi‐contact terms and the reduced spin–spin coupling constants ^2h^K~X–Y~ across X—H—Y hydrogen bonds for complexes stabilized by C—H—N, N—H—N, O—H—N, F—H—N, C—H—O, O—H—O, F—H—O and C—H—F hydrogen bonds are positive. The NMR Triplet Wavefunction Model (NMRTWM) indicates that the signs of the reduced FC terms and ^2h^K~X–Y~ are determined by excited triplet states that have an odd number of nodes intersecting the X–Y axis between X and Y, thereby leading to an antiparallel alignment of the nuclear magnetic moments of atoms X and Y. Copyright © 2004 John Wiley & Sons, Ltd.